4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one

C21H27N5O2 — CID 136504780

IUPAC4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCCC2)nc(C2CN(c3ccccc3OC)C2)[nH]c1=O
InChIInChI=1S/C21H27N5O2/c1-28-18-10-6-5-9-17(18)26-12-14(13-26)19-24-20(16(11-22)21(27)25-19)23-15-7-3-2-4-8-15/h5-6,9-11,14-15,22H,2-4,7-8,12-13H2,1H3,(H2,23,24,25,27)/b22-11+
InChIKeyWLHPTIJJICOSRX-SSDVNMTOSA-N
MW381.48 g/mol
LogP3.12
Rot. Bonds6

About 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one

4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136504780) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136504780
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCCCC2)nc(C2CN(c3ccccc3OC)C2)[nH]c1=O
InChIInChI=1S/C21H27N5O2/c1-28-18-10-6-5-9-17(18)26-12-14(13-26)19-24-20(16(11-22)21(27)25-19)23-15-7-3-2-4-8-15/h5-6,9-11,14-15,22H,2-4,7-8,12-13H2,1H3,(H2,23,24,25,27)/b22-11+
InChIKeyWLHPTIJJICOSRX-SSDVNMTOSA-N
XLogP3.12
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[4-(cyclohexylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidin-1-yl]phenyl]acetamide
CID 136504786
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
4-(cyclohexylamino)-5-ethanimidoyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136504725
4-(cycloheptylamino)-2-[(2-fluorophenyl)methyl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 142863709
4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
CID 145129151
5-methanimidoyl-4-(oxan-4-ylamino)-2-[[2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrimidin-6-one
CID 143871258
N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112884797
2-[1-(3,4-dimethoxyphenyl)sulfanylpiperidin-3-yl]-4-(heptan-3-ylamino)-5-methanimidoyl-1H-pyrimidin-6-one
CID 143667665
tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667639
[4-(4-propan-2-ylpiperazin-1-yl)phenyl] 3-[4-(tert-butylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
CID 143667671
2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]pyridine-3-sulfonamide
CID 126776510
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one (CID 136504780) is 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCCCC2)nc(C2CN(c3ccccc3OC)C2)[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is WLHPTIJJICOSRX-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-18-10-6-5-9-17(18)26-12-14(13-26)19-24-20(16(11-22)21(27)25-19)23-15-7-3-2-4-8-15/h5-6,9-11,14-15,22H,2-4,7-8,12-13H2,1H3,(H2,23,24,25,27)/b22-11+.
What are the key properties of 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one?
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 381.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).